Abstract:
In this paper, we used density functional theory (DFT) at the B3LYP/6-311+G(d), M06-2X/6-311+G(d) or CAM-B3LYP/6-311+G(d) level to compute the charge transport rates of twelve hexabenzocoronene molecules substituted with different substituents. The results show that the long-range correction functional CAM-B3LYP is more suitable for the study of the charge transport properties of the target system. Two hexabenzocoronene derivative molecules with six —CH
3 or —CN substituents have relatively large hole mobilities compared with the parent hexabenzocoronene, which are 2.51 cm
2·V
−1·s
−1 and 0.92 cm
2·V
−1·s
−1, respectively. They can be designed as a
p-type organic semiconductor. Three hexabenzocoronene derivatives with six —SH, —CH
2SCH
3 or —COOCH
3 substituents have relatively small hole mobilities compared with the parent hexabenzocoronene. The electron mobility of five hexabenzocoronene derivatives with six —SCH
3, —OCH
3, —OH, —NHCH
3, —N(CH
3)
2 substituents is 1.7~18 times that of the hole mobility, and can be designed as
n-type organic semiconductors.